ChemSpider 2D Image | 1,4-Diazepane-1,4-diylbis[(4-isopropylphenyl)methanone] | C25H32N2O2

1,4-Diazepane-1,4-diylbis[(4-isopropylphenyl)methanone]

  • Molecular FormulaC25H32N2O2
  • Average mass392.534 Da
  • Monoisotopic mass392.246368 Da
  • ChemSpider ID1082043

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Diazepan-1,4-diylbis[(4-isopropylphenyl)methanon] [German] [ACD/IUPAC Name]
1,4-Diazepane-1,4-diylbis[(4-isopropylphenyl)methanone] [ACD/IUPAC Name]
1,4-Diazépane-1,4-diylbis[(4-isopropylphényl)méthanone] [French] [ACD/IUPAC Name]
Methanone, 1,1'-(tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)bis[1-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
[4-(4-Isopropyl-benzoyl)-[1,4]diazepan-1-yl]-(4-isopropyl-phenyl)-methanone
[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
1,4-bis(4-isopropylbenzoyl)-1,4-diazepane
1,4-diazepane-1,4-diylbis{[4-(propan-2-yl)phenyl]methanone}
4-(methylethyl)phenyl 4-{[4-(methylethyl)phenyl]carbonyl}(1,4-diazaperhydroepinyl) ketone
445017-41-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0016675 [DBID]
MLS000672954 [DBID]
SMR000272185 [DBID]
ZINC01112084 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 563.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 234.3±22.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 628.61
    ACD/KOC (pH 5.5): 3504.97
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 628.61
    ACD/KOC (pH 7.4): 3504.97
    Polar Surface Area: 41 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 360.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-011  (Modified Grain method)
    Subcooled liquid VP: 5.86E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.588
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21851 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.707E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -9.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0903
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0736  (months      )
   Biowin4 (Primary Survey Model) :   3.5552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0559
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1442
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.81E-007 Pa (5.86E-009 mm Hg)
  Log Koa (Koawin est  ): 13.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84 
       Octanol/air (Koa) model:  21.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2368 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.253E+005
      Log Koc:  5.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.693 (BCF = 492.8)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+008  hours   (6.704E+006 days)
    Half-Life from Model Lake : 1.755E+009  hours   (7.313E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00667         4.06         1000       
   Water     8.14            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.52            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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